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All results from a given calculation for NH2NO2 (nitramide)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes CS 1A'

Conformer 1 (C2V)

Jump to S1C2
Vibrational Frequencies calculated at MP3=FULL/6-31G*
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31G*
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-260.338933
Energy at 298.15K-260.344019
HF Energy-259.635504
Nuclear repulsion energy127.525038
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3588 3366 38.77      
2 A' 1679 1576 82.68      
3 A' 1509 1416 197.91      
4 A' 1086 1019 16.54      
5 A' 868 814 251.11      
6 A' 759 712 79.76      
7 A' 685 642 44.48      
8 A" 3714 3485 51.46      
9 A" 1841 1728 356.07      
10 A" 1310 1230 57.83      
11 A" 588 552 1.81      
12 A" 417 391 35.89      

Unscaled Zero Point Vibrational Energy (zpe) 9022.1 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 8465.4 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31G*
ABC
0.42281 0.40078 0.20736

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.082 -1.244 0.000
N2 0.005 0.141 0.000
O3 0.005 0.681 1.091
O4 0.005 0.681 -1.091
H5 -0.339 -1.592 -0.854
H6 -0.339 -1.592 0.854

Atom - Atom Distances (Å)
  N1 N2 O3 O4 H5 H6
N11.38702.21412.21411.01421.0142
N21.38701.21751.21751.96301.9630
O32.21411.21752.18213.01212.3119
O42.21411.21752.18212.31193.0121
H51.01421.96303.01212.31191.7085
H61.01421.96302.31193.01211.7085

picture of nitramide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 116.300 N1 N2 O4 116.300
N2 N1 H5 108.681 N2 N1 H6 108.681
O3 N2 O4 127.313 H5 N1 H6 114.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability